Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 94443GXS2V
EPA CompTox DTXSID40143985

Structure

InChI Key FOMYYQMPVKGWON-UHFFFAOYSA-N
Smiles CCCCOC(=O)C(=O)CC(=O)C
InChI
InChI=1S/C9H14O4/c1-3-4-5-13-9(12)8(11)6-7(2)10/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.09
AlogP 0.88
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 60.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 10153-83-0
NORMAN SUSDAT
FDA SRS 94443GXS2V
PubChem 82412
ChemSpider 74374.0